3082555
  -OEChem-12152015023D

 51 54  0     1  0  0  0  0  0999 V2000
    2.6161   -0.3767    1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -3.1446   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912   -1.4464   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.9466    0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.6461    0.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    0.5006   -0.5183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    0.9743   -0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    1.1939   -0.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -2.4472    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -1.7220    0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797    0.2436   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -1.3149    0.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4159   -1.9160   -0.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4820   -0.8842   -0.9250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0217    0.3952    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    1.3188   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -0.3714    0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2167    1.8992    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2625    2.4915   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.1928    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -0.4734   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -0.1728   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.0451    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    0.6575   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.6182    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624    2.4694   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764    3.5910    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -0.7437   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -2.0699    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -2.1375   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -0.0899   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0027   -0.0959    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -0.0355    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323    1.6108   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    0.9571   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -0.9941    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764    2.3302    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1290    2.1185    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035    3.0183   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    3.2178   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    1.4318   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    1.3288   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -2.9767    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112   -0.7162   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    0.3732   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -3.6072    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748    2.6393   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    2.3894    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232    4.5280    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    3.4891    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    3.7456   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16325

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GWVQGVCXFNYGFP-PFHKOEEOSA-N/SDF?record_type=3d

> <SMILES>
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2NC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17+/m0/s1

> <INCHI_KEY>
GWVQGVCXFNYGFP-PFHKOEEOSA-N

> <FORMULA>
C17H24N6O4

> <MOLECULAR_WEIGHT>
376.417

> <EXACT_MASS>
376.185903277

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0050499385063599335

> <JCHEM_AVERAGE_POLARIZABILITY>
39.077862039204604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-5-[6-(cyclopentylamino)-9H-purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-0.3407419789999997

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.791408821831558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.393134588829676

> <JCHEM_PKA_STRONGEST_BASIC>
3.7287726960268786

> <JCHEM_POLAR_SURFACE_AREA>
134.42

> <JCHEM_REFRACTIVITY>
96.43709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

$$$$